US9173869, 32

ID: ALA3955093

PubChem CID: 4008832

Max Phase: Preclinical

Molecular Formula: C26H22F4N4O2

Molecular Weight: 498.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(C(=O)Nc1cccc(C(F)(F)F)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C26H22F4N4O2/c1-3-33(25(36)31-19-8-6-7-17(15-19)26(28,29)30)16(2)23-32-22-10-5-4-9-21(22)24(35)34(23)20-13-11-18(27)12-14-20/h4-16H,3H2,1-2H3,(H,31,36)

Standard InChI Key:  SLYDMRWCOFHJQL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3002   -3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024   -2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -0.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 17  1  0
  3 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3955093

   1-Ethyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 498.48

Molecular Weight (Monoisotopic): 498.1679

AlogP: 6.16

#Rotatable Bonds: 5

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.11

CX Basic pKa: 0.29

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.74

References

1.  (2015)  Mediators of hedgehog signaling pathways, compositions and uses related thereto, 

Source

Source(1):

• BindingDB Database